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Information card for entry 4033870
Preview
| Coordinates | 4033870.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H38 N4 O4 |
|---|---|
| Calculated formula | C37 H38 N4 O4 |
| SMILES | C1C(=O)N(CC(=O)N(CC(=O)N(CC(=O)N1[C@@H](C)c1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Reverse Turn and Loop Secondary Structures in Stereodefined Cyclic Peptoid Scaffolds. |
| Authors of publication | D'Amato, Assunta; Pierri, Giovanni; Tedesco, Consiglia; Della Sala, Giorgio; Izzo, Irene; Costabile, Chiara; De Riccardis, Francesco |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 17 |
| Pages of publication | 10911 - 10928 |
| a | 8.802 ± 0.0005 Å |
| b | 11.259 ± 0.0006 Å |
| c | 15.7919 ± 0.0008 Å |
| α | 90° |
| β | 95.669 ± 0.002° |
| γ | 90° |
| Cell volume | 1557.35 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.072 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.1164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033870.cif |
| 222446 | 2019-11-04 | cif/ Adding structures of 4033869, 4033870, 4033871, 4033872, 4033873 via cif-deposit CGI script. |
4033870.cif |
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Users of the data should acknowledge the original authors of the
structural data.